1-ethyl-N-[3-(methylsulfanyl)propyl]-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase ID: 732033
• Molecular Formular: C12H18N2O2S
• Molecular Mass: 254.34852
• Monoisotopic Mass: 254.10889883
• SMILES: c1(=O)cc(C(=O)NCCCSC)ccn1CC
• Canonical SMILES: CSCCCNC(=O)c1ccn(c(=O)c1)CC
• InChI: InChI=1S/C12H18N2O2S/c1-3-14-7-5-10(9-11(14)15)12(16)13-6-4-8-17-2/h5,7,9H,3-4,6,8H2,1-2H3,(H,13,16)
• InChIKey: XEROVIUNZXJZDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-[3-(methylsulfanyl)propyl]-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC Traditional name: 1-ethyl-N-[3-(methylsulfanyl)propyl]-2-oxopyridine-4-carboxamide
• Synonyms: 1-ethyl-N-[3-(methylthio)propyl]-2-oxo-1,2-dihydropyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.7045965
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.45736897
• LogD (pH = 7.4): 0.45736957
• Log P: 0.45736957
• Molar Refractivity: 72.246 cm^3
• Polarizability: 27.105259 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.24
• LOG S: -2.57
• Polar Surface Area: 51.1 Å^2
• Rotatable Bonds: 6